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PUBCHEM-ZINC05593241

 MMsINC code: MMs03317201
Type: Neutral
Formula: C19H20N2OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C(CC)C)cc1)C
InChI:   InChI=1/C19H20N2OS/c1-4-13(3)18(22)20-15-8-6-14(7-9-15)19-21-16-10-5-12(2)11-17(16)23-19/h5-11,13H,4H2,1-3H3,(H,20,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=72.5728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.448 g/mol  logS: -6.35778  SlogP: 5.25632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017044  Sterimol/B1: 2.52818  Sterimol/B2: 3.00785  Sterimol/B3: 4.06285
  Sterimol/B4: 5.0854  Sterimol/L: 20.4025 
 
 Surface and Volume Properties
  Accessible surface: 605.158  Positive charged surface: 356.747  Negative charged surface: 248.411  Volume: 319
  Hydrophobic surface: 504.272  Hydrophilic surface: 100.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.